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PUBCHEM-ZINC04545000

 MMsINC code: MMs03131781
Type: Neutral
Formula: C13H15NO6S
SMILES:   S=C=Nc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1
InChI:   InChI=1/C13H15NO6S/c15-5-9-10(16)11(17)12(18)13(20-9)19-8-3-1-7(2-4-8)14-6-21/h1-4,9-13,15-18H,5H2/t9-,10+,11+,12+,13+/m0/s1

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Potential Energy
Epot(MMFF94)=115.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.33 g/mol  logS: -1.9809  SlogP: -0.4004  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151325  Sterimol/B1: 2.28163  Sterimol/B2: 2.65694  Sterimol/B3: 5.38832
  Sterimol/B4: 6.59291  Sterimol/L: 14.742 
 
 Surface and Volume Properties
  Accessible surface: 510.715  Positive charged surface: 320.927  Negative charged surface: 189.788  Volume: 264.875
  Hydrophobic surface: 229.267  Hydrophilic surface: 281.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.